(15S)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-[4-(propan-2-yl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase ID: 197588
• Molecular Formular: C30H27N3O4
• Molecular Mass: 493.55308
• Monoisotopic Mass: 493.20015636
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: CC(c1ccc(cc1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C30H27N3O4/c1-17(2)18-7-9-19(10-8-18)28-27-22(21-5-3-4-6-23(21)31-27)16-24-29(34)32(30(35)33(24)28)20-11-12-25-26(15-20)37-14-13-36-25/h3-12,15,17,24,28,31H,13-14,16H2,1-2H3/t24-,28?/m0/s1
• InChIKey: RBRCCZAOWVKESV-ZZDYIDRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-[4-(propan-2-yl)phenyl]-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• IUPAC Traditional name: (15S)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-(4-isopropylphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione

Database IDs

• PubChem SID: 164253498
• PubChem CID: 16398999

CALCULATED PROPERTIES

• Acid pKa: 12.927095
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.192553
• LogD (pH = 7.4): 5.1925516
• Log P: 5.192553
• Molar Refractivity: 138.6796 cm^3
• Polarizability: 54.61181 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds